Method to extract anharmonic force constants from first principles calculations

Cited by (388)

Items 201–300 of 388

1. Prediction of structurally stable two-dimensional AuClO 2 with high thermoelectric performance
   Puxin Cheng, Geng Li, Yinchang Zhao, Xiangfei Meng, Shuming Zeng, Jialiang Xu · 2023 · Journal of Materials Chemistry A
2. Novel room-temperature full-Heusler thermoelectric material Li 2 TlSb
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3. First-principles calculations of structural, elastic, electronic, magnetic, optical, thermoelectric, and dynamic properties of CoCrTe half-Heusler compound
   Noorhan F. AlShaikh Mohammad, Mohammed S. Abu-Jafar, Jihad Asad, Abdelmadjid Bouhemadou, Ahmad A. Mousa, R. Khenata, Abdullah Chik · 2024 · Optical and Quantum Electronics
4. Theoretical study of the effect of ionization effect on the thermal conductivity of stannous oxide
   Yangke Wu, Wei Min Shi, Chaoyu He, Jin Li, Chao Wei Tang, Tao Ouyang · 2024 · Applied Physics Letters
5. Effects of Rattling Behavior of K and Cd Atoms along Different Directions in Anisotropic KCdAs on Lattice Thermal Transport and Thermoelectric Properties
   Yue Wang, Yinchang Zhao, Jun Ni, Zhenhong Dai · 2024 · Energy & environment materials
6. Thermal response in van der Waals heterostructures
   Appala Naidu Gandi, Husam Niman Alshareef, Udo Schwingenschlögl · 2016 · Journal of Physics Condensed Matter
7. First-Principles Study of Magnetism-Dependent Phonons Governed by Exchange Ligand Field
   Tomonori Tanaka, Yoshihiro Gohda · 2020 · Journal of the Physical Society of Japan
8. The effect of finite-temperature and anharmonic lattice dynamics on the thermal conductivity of ZrS 2 monolayer: self-consistent phonon calculations
   Abhiyan Pandit, Bothina A. Hamad · 2021 · Journal of Physics Condensed Matter
9. Study on the thermoelectric properties of p-type doped CsCdF3 and CsHgF3 with quartic anharmonicity
   Weiqiang Wang, Min He, Yinchang Zhao, Sheng Meng, Zhenhong Dai · 2022 · Physics Letters A
10. Theoretical study of the phonon–phonon scattering mechanism and the thermal conductive coefficients for energetic material
    Yao Long, Jun Chen · 2017 · The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics
11. Negative thermal expansion of Cu2O studied by quasi-harmonic approximation and cubic force-constant method
    Jarno Linnera, Alessandro Erba, Antti J. Karttunen · 2019 · The Journal of Chemical Physics
12. Significantly reinforced thermoelectric performance in the novel 1T-Au6Se2 monolayer
    Jincheng Yue, Ao Zhang, Junda Li, Yanhui Liu, Tian Shu Cui · 2023 · APL Materials
13. Influence of anharmonicity on the thermoelectric properties of alkali antimonide compounds M 3 Sb ( M = Na , K , Rb , Cs )
    Peipei Liu, Yinchang Zhao, Jun Ni, Zhenhong Dai · 2024 · Physical Review Applied
14. Quantitative Predictions of the Thermal Conductivity in Transition Metal Dichalcogenides: Impact of Point Defects in MoS2 and WS2 Monolayers
    Srinivasan Mahendran, Jesús Carrete, Andreas Isacsson, Georg K. H. Madsen, Paul Erhart · 2024 · The Journal of Physical Chemistry C
15. Fast & accurate interatomic potentials for describing thermal vibrations
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16. A computational framework for modeling and simulating vibrational mode dynamics
    Andrew Rohskopf, Ruiyang Li, Tengfei Luo, Asegun S. Henry · 2022 · Modelling and Simulation in Materials Science and Engineering
17. Anisotropic lattice thermal conductivity in Sn 2 S 3 : Role of rattling modes in phonon transport
    Xiao Sun, Rongkun Chen, Ningxi Yang, Shiqian Hu · 2025 · Physical review. B./Physical review. B
18. Identification of Material Dimensionality Based on Force Constant Analysis
    Mohammad Bagheri, Ethan Berger, Hannu‐Pekka Komsa · 2023 · The Journal of Physical Chemistry Letters
19. Ineffectiveness of formamidine in suppressing ultralow thermal conductivity in cubic hybrid perovskite FAPbI3
    Jiongzhi Zheng, Zheng Chang, Changpeng Lin, Chongjia Lin, Yanguang Zhou, Baoling Huang, Ruiqiang Guo, Geoffroy Hautier · 2025 · npj Computational Materials
20. An ab initio study of multiple phonon scattering resonances in silicon germanium alloys
    Jonathan M. Mendoza, Keivan Esfarjani, Gang Chen · 2015 · Journal of Applied Physics
21. First-principles study on thermoelectric transport properties of Ca3Si4
    Shin Yabuuchi, Yosuke Kurosaki, Akinori Nishide, Naoto Fukatani, Jun Hayakawa · 2017 · Physical Review Materials
22. Activated Lone-Pair Electrons Lead to Low Lattice Thermal Conductivity: A Case Study of Boron Arsenide
    Guangzhao Qin, Jianhua Xu, Huimin Wang, Zhenzhen Qin, Ming Hu · 2022 · The Journal of Physical Chemistry Letters
23. Superior thermoelectric properties of ternary chalcogenides CsAg 5 Q 3 (Q = Te, Se) predicted using first-principles calculations
    Un-Gi Jong, Chung-Jin Kang, Su-Yong Kim, Hyon-Chol Kim, Chol‐Jun Yu · 2022 · Physical Chemistry Chemical Physics
24. Theory of photoexcited carrier relaxation across the energy gap of phase-ordered materials
    Shota Ono, Hiroyuki Shima, Yasunori Toda · 2012 · Physical Review B
25. Harmonic phonon theory for calculating thermal conductivity spectrum from first-principles dispersion relations
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26. Highly Deformable Van der Waals Chalcogenides with Superior Thermoelectric Performance from Interpretable Machine Learning
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27. Exceptional thermoelectric performance and strong high-order phonon anharmonicity in the ternary tellurides X AgTe ( X = K , Rb , Cs )
    Xuhao Song, Kang Li, Dan Liu, Jie Guan · 2025 · Physical review. B./Physical review. B
28. Thermoelectric properties of two-dimensional Janus penta-PdXY (XY = SeTe, SSe, or STe) monolayers: Electron–phonon averaged approximation studies
    Ziqi Hao, Lei Zhou, Wenke Deng, Zhunyun Tang, Jin Li, Chaoyu He, Chao Wei Tang, Tao Ouyang · 2025 · Journal of Applied Physics
29. Ab initio investigation of the anomalous phonon softening in FeSi
    Robin Stern, Georg K. H. Madsen · 2016 · Physical review. B./Physical review. B
30. Thermodynamics of anharmonic lattices from first principles
    Keivan Esfarjani, Yuan Liang · 2020 · Institute of Physics eBooks
31. Design of half-heusler thermoelectric compound TiFe0.5Ni0.5Sb with special quasi-random structure using 18-electron rule
    Yang Liu, Xiuting Xu, Wei Fang, Sukai Teng, Xinjian Xie, Linyang Li, Shanshan Fan, Jun Li, Jia Li · 2020 · Journal of Alloys and Compounds
32. Structural-Stability Study of Antiperovskite Na 3 OCl for Na -Rich Solid Electrolyte
    Tan-Lien Pham, Woon Ih Choi, Aamir Shafique, Hye Jung Kim, Mun‐Bo Shim, Kyoungmin Min, Won‐Joon Son, Inkook Jang, Dae Sin Kim, Mauro Boero et al. · 2023 · Physical Review Applied
33. Exploring electron and phonon transport at the nanoscale for thermoelectric energy conversion
    Austin J. Minnich · 2011 · DSpace@MIT (Massachusetts Institute of Technology)
34. Deducing Phonon Scattering from Normal Mode Excitations
    Anant Raj, Jacob Eapen · 2019 · Scientific Reports
35. Accelerating thermal conductivity prediction through machine-learning: Two orders of magnitude reduction in phonon-phonon scattering rates calculation
    Yagyank Srivastava, Ankit Jain · 2024 · Materials Today Physics
36. Investigating of structural, electronic, magnetic, dynamic, and thermoelectric properties of CoCrSe half-Heusler compound using FP-LAPW method
    Noorhan F. AlShaikh Mohammad, Mohammed S. Abu-Jafar, Jihad Asad, Abdelmadjid Bouhemadou, Ahmad A. Mousa, R. Khenata, Abdullah Chik · 2024 · The European Physical Journal B
37. Accelerating prediction of phonon thermal conductivity by an order of magnitude through machine learning assisted extraction of anharmonic force constants
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38. Fokker-Planck equation for lattice vibration: Stochastic dynamics and thermal conductivity
    Yi Dan Zeng, Jianjun Dong · 2019 · Physical review. B./Physical review. B
39. DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material
    Enamul Haque, M. Anwar Hossain · 2019 · Journal of materials research/Pratt's guide to venture capital sources
40. Surface phonons limit heat conduction in thin films
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41. Atomic Local Ordering and Alloying Effects on the Mg3(Sb1–xBix)2 Thermoelectric Material
    Pei Ouyang, Minhui Yuan, Pengbing Tang, Qian Zhang, Shenghua Liu, Jing Shuai, Xiangguo Li · 2023 · ACS Applied Materials & Interfaces
42. Parametrization of Density Functional Tight-Binding Method for Thermal Transport in Bulk and Low-Dimensional Si Systems
    Qi Wang, Xinjiang Wang, Ruiqiang Guo, Baoling Huang · 2017 · The Journal of Physical Chemistry C
43. Quasiballistic phonon transport from first principles
    Pol Torres, Miquel Royo, Miquel López-Suárez, Junichiro Shiomi, Riccardo Rurali · 2020 · Physical review. B./Physical review. B
44. Intrinsic anharmonicity tuned by in-plane rotational phonon mode in two-dimensional group-IB chalcogenides
    Ran Zhou, Han-Pu Liang, Yifeng Duan · 2023 · Applied Physics Letters
45. Thermodynamic stability and vibrational properties of multi-alkali antimonides
    Julia Santana-Andreo, Holger‐Dietrich Saßnick, Caterina Cocchi · 2024 · Journal of Physics Materials
46. Thermoelectric properties of ferroelectric α-In2X3 (X = S, Se, Te) monolayers: A first-principles study
    Yang Xue, Anmin Chen · 2024 · Materials Today Communications
47. Phonon bunching induced strong four-phonon scattering for low lattice thermal conductivity in layered Na2CoSe2O
    Bin Wei, Mengfan Chai, Chang Liu, Junyan Liu, Yongheng Li, Wenyu Zhang, Qing Wang, Erzhen Mu, Binbin Wang, Zhifang Zhou et al. · 2026 · npj Quantum Materials
48. Suppression of intervalley scattering and enhanced phonon anharmonic interactions in 2D Bi2TeSe2: Crystal-field symmetry and band convergence
    Lei Peng, Ao Wu, Yujie Xia, Haotian Zhang, Yuting Yang, Hezhu Shao, Ying Chen, Juan Zhang, Le Shu, Heyuan Zhu et al. · 2023 · Journal of Materiomics
49. Thermal Transport in Pentagonal CX2 (X = N, P, As, and Sb)
    Ning Wang, Siyu Gan, Qinqin Wei, Guiling He, Xihao Chen, Yupin Ji, Shijian Wang, Guangzhao Wang, Chen Shen · 2024 · Langmuir
50. FP-LAPW study of structural, magnetic, electronic, elastic, and thermoelectric properties of CoCrS Half-Heusler compound
    Noorhan F. AlShaikh Mohammad, Mohammed S. Abu-Jafar, Jihad Asad, Mahmoud Farout, Abdelmadjid Bouhemadou, Ahmad A. Mousa, R. Khenata, Nazia Iram, Abdullah Chik · 2024 · AIP Advances
51. Integrating Newton’s equations of motion in the reciprocal space
    Antonio Cammarata, Miljan Dašić, Paolo Nicolini · 2024 · The Journal of Chemical Physics
52. Comparison of ultra-low lattice thermal conductivity of the full-Heusler compound Li2Rb(Cs)Bi after considering strong quartic anharmonicity
    Qian Guo, Yinchang Zhao, Yuming Sun, Jun Ni, Zhenhong Dai · 2024 · Journal of Applied Physics
53. Intrinsic to extrinsic phonon lifetime transition in a GaAs–AlAs superlattice
    Felix Hofmann, Jivtesh Garg, Alexei A. Maznev, Adam Jandl, Mayank T. Bulsara, Eugene A. Fitzgerald, G Chen, Keith Adam Nelson · 2013 · Journal of Physics Condensed Matter
54. Combined cluster and atomic displacement expansion for solid solutions and magnetism
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55. Mean Free Path–Thermal Conductivity Accumulation Calculations for Wurtzite Gallium Nitride: Two Approaches
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56. Intrinsic sources of high thermal conductivity of CdSiP 2 determined by first-principle anharmonic calculations
    Lei Wei, Yuanyuan Zhang, Xianshun Lv, Yuguo Yang, Huajian Yu, Yanyan Hu, Huadi Zhang, Xuping Wang, Bing Liu, Qinggang Li · 2017 · Physical Chemistry Chemical Physics
57. Intrinsically low lattice thermal conductivity in layered Mn3Si2Te6
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58. Theoretical advances in predicting the thermoelectric performance of materials
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59. Study on the thermoelectric characteristics of the ternary alkali metal compound XMgSb (X = K, Rb, Cs)
    Yue Wang, Yinchang Zhao, Baolong Xu, Jun Ni, Sheng Meng, Zhenhong Dai · 2023 · Journal of Physics D Applied Physics
60. The effects of oxidation on the electronic, thermal and mechanical properties of antimonene: First-principles study
    Shuaikang Zhang, Tian Zhang, Cui-E Hu, Yan Cheng, Qi-Feng Chen · 2018 · Chemical Physics Letters
61. Phonon dispersion using the ratio of zero-time correlations among conjugate variables: Computing full phonon dispersion surface of graphene
    Anant Raj, Jacob Eapen · 2019 · Computer Physics Communications
62. Intrinsic to extrinsic phonon lifetime transition in a GaAs–AlAs superlattice
    Felix Hofmann, Jivtesh Garg, Alexei A. Maznev, Adam Jandl, Mayank T. Bulsara, Eugene A. Fitzgerald, Gang Chen, Keith Adam Nelson · 2013 · DSpace@MIT (Massachusetts Institute of Technology)
63. Machine learning interatomic potential for predicting the thermal properties of uranium nitride
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64. Anharmonic effects on lattice dynamics and thermal transport of two-dimensional InTe monolayer
    Hind Alqurashi, Abhiyan Pandit, Bothina A. Hamad · 2022 · Materials Science and Engineering B
65. Study on lattice dynamics and thermal conductivity of fluorite AF 2 (A = Ca, Sr, Ba) based on first principles calculations
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66. ALATDYN: A set of Anharmonic LATtice DYNamics codes to compute thermodynamic and thermal transport properties of crystalline solids
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67. Anomalous thermal transport behavior in graphene-like carbon nitride (C 3 N)
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68. First-principles Study of UO$$_2$$ Lattice Thermal-Conductivity: A Simple Description
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69. Phonon anharmonic investigation on the different structural phase transition processes of cubic KNbO3 and KTaO3
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70. Impact of quartic anharmonicity on lattice thermal transport in EuTiO3: A comparative theoretical and experimental investigation
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71. Ab initio description of the thermoelectric properties of heterostructures in the diffusive limit of transport
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72. Anomalously low thermal conductivity in superhard cubic Si3N4
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73. The ultra-low lattice thermal conductivity dominated by the quartic anharmonicity in Bi-based binary compounds A 3 Bi (A = K, Rb)
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74. Recent advances in thermoelectrics
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75. Effects of Pd atom vibration in the Sr–Te octahedral interstitial space in Zintl compound SrPdTe on lattice anharmonicity and thermoelectric properties
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76. Rattling-induced effects of Ag atoms and anomalous phonon transport along with thermoelectric performance in silver-based chalcopyrite AgGaX2 (X = Se, Te)
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77. Thermal Properties of β-Ga2O3 from First Principles
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78. Improved thermoelectric performance of p-doped half-Heusler Ti0.5Zr0.5CoSb0.5P0.5, Ti0.5Hf0.5CoSb0.5P0.5, and Zr0.5Hf0.5CoSb0.5P0.5 compounds
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79. Descriptors of intrinsic hydrodynamic thermal transport: screening a phonon database in a machine learning approach
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80. The stable behavior of low thermal conductivity in 1T-sandwich structure with different components
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81. Thermal Transport by First-Principles Anharmonic Lattice Dynamics
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82. Higher-Order Thermal Transport Theory for Phonon Thermal Transport in Semiconductors Using Lattice Dynamics Calculations and the Boltzmann Transport Equation
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83. Unconventional lattice thermal transport and high thermoelectric performance in eight alkali-metal half-Heusler compounds A Mg X ( A = Li , Na, K, Rb; X = As , Sb, Bi)
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84. Equilibrium and Non-Equilibrium Lattice Dynamics of Anharmonic Systems
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85. Classical molecular dynamics simulations of crystal lattices with truncated Taylor series-based interatomic potentials
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86. Anisotropy of thermal transport in phosphorene: a comparative first-principles study using different exchange–correlation functionals
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87. Lattice thermodynamic behavior in CeO2 from first principles
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88. Ab Initio Methods
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89. Strong Optical Excitation and High Thermoelectric Performance in 2D Holey‐Phosphorene Monolayer
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90. Exploring Diamond-Like Lattice Thermal Conductivity Crystals via Feature-Based Transfer Learning
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91. Super strain enhanced thermal conductivity of monolayer aluminum/gallium nitride (Al x Ga 1− x N) alloys
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93. Local Thermal Conductivity Patterning in Rotating Lattice Crystals of Anisotropic Sb 2 S 3
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94. Effect of four-phonon scattering and strong anharmonicity on the thermal conductivity of the antiperovskite derivatives Ba 3 Bi X 3 ( X = Br , I )
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95. Evaluating the Role of Anharmonic Vibrations in Zeolite β Materials
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96. Unveiling the microscopic origins and thermoelectric performance of full-Heusler compounds K 2 RbSb and Rb 2 KSb
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97. Thermal Transport by First-Principles Anharmonic Lattice Dynamics
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98. Low-temperature thermal rectification by tailoring isotope distributions
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99. Theory of Non-Equilibrium Heat Transport in Anharmonic Multiprobe Systems at High Temperatures
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100. The influence of strong anharmonicity on high thermoelectric properties for the ternary compound NaMgX (X = As, Sb)
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